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Compile Data Set for Download or QSAR

Found 479 hits with Last Name = 'stegeman' and Initial = 'ra'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Collagenase 3


(Homo sapiens (Human))		BDBM50078668
PNG
(3-(4-Phenylsulfanyl-benzenesulfonyl)-cyclohexaneth...)
Show SMILES SC1CCCC(C1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C18H20O2S3/c19-23(20,18-8-4-5-14(21)13-18)17-11-9-16(10-12-17)22-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,21H,4-5,8,13H2
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n/an/a 0.400n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-13 (hMMP-13)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50076589
PNG
(3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol | CH...)
Show SMILES SCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C15H16O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-3,5-10,19H,4,11-12H2
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n/an/a 0.5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-13 (hMMP-13)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50078667
PNG
(3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol | C...)
Show SMILES SC1CCCC(C1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C18H20O3S2/c19-23(20,18-8-4-7-16(22)13-18)17-11-9-15(10-12-17)21-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,18,22H,4,7-8,13H2
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n/an/a 1n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-13 (hMMP-13)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167837
PNG
(3-Amino-N-((R)-sec-butyl)-5-{1-[(4-carbamimidoyl-b...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H36N8O3/c1-5-17(4)35-27(38)21-10-20(11-22(29)12-21)23-14-33-26(34-16(2)3)28(39)36(23)15-24(37)32-13-18-6-8-19(9-7-18)25(30)31/h6-12,14,16-17H,5,13,15,29H2,1-4H3,(H3,30,31)(H,32,37)(H,33,34)(H,35,38)/t17-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50076593
PNG
(3-(4-Phenylsulfanyl-benzenesulfonyl)-propane-1-thi...)
Show SMILES SCCCS(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C15H16O2S3/c16-20(17,12-4-11-18)15-9-7-14(8-10-15)19-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2
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n/an/a 2n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-13 (hMMP-13)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35167
PNG
(indazole-benzimidazole, 3)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1nc2c(cccc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C26H26N6O2/c1-31-10-12-32(13-11-31)21-5-3-4-19-25(21)28-26(27-19)24-18-8-6-16(14-20(18)29-30-24)17-7-9-22(33)23(15-17)34-2/h3-9,14-15,33H,10-13H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 2.26n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50076589
PNG
(3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol | CH...)
Show SMILES SCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C15H16O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-3,5-10,19H,4,11-12H2
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n/an/a 4n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-8 (hMMP-8)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Cyclin-A2 [177-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM35167
PNG
(indazole-benzimidazole, 3)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1nc2c(cccc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C26H26N6O2/c1-31-10-12-32(13-11-31)21-5-3-4-19-25(21)28-26(27-19)24-18-8-6-16(14-20(18)29-30-24)17-7-9-22(33)23(15-17)34-2/h3-9,14-15,33H,10-13H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 4.10n/an/an/an/an/a25



Pfizer



Assay Description
Active cyclin dependent kinase 2 (CDK2) activity was determined by measuring the phosphorylation of Histone type 3 (Sigma H5505), in the presence of ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-A2 [177-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM35190
PNG
(pyrazolo[3,4-b]-pyridine, 2)
Show SMILES Oc1ccc(cc1)-c1nc2[nH]nc(C(=O)NC3CC3)c2cc1Br
Show InChI InChI=1S/C16H13BrN4O2/c17-12-7-11-14(16(23)18-9-3-4-9)20-21-15(11)19-13(12)8-1-5-10(22)6-2-8/h1-2,5-7,9,22H,3-4H2,(H,18,23)(H,19,20,21)
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n/an/a 5n/an/an/an/an/a25



Pfizer



Assay Description
Active cyclin dependent kinase 2 (CDK2) activity was determined by measuring the phosphorylation of Histone type 3 (Sigma H5505), in the presence of ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35173
PNG
(indazole-benzimidazole, 9)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(nc12)-c1n[nH]c2cc(ccc12)-c1ccc(N)cc1
Show InChI InChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)
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n/an/a 5.18n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35168
PNG
(indazole-benzimidazole, 4)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(nc12)-c1n[nH]c2cc(ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C25H24N6O/c1-30-11-13-31(14-12-30)22-4-2-3-20-24(22)27-25(26-20)23-19-10-7-17(15-21(19)28-29-23)16-5-8-18(32)9-6-16/h2-10,15,32H,11-14H2,1H3,(H,26,27)(H,28,29)
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n/an/a 5.60n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167830
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-[1-({[(4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(N)=O)C(N)=N
Show InChI InChI=1S/C29H37N9O4/c1-5-16(4)37-28(41)20-8-19(9-21(30)10-20)23-13-35-27(36-15(2)3)29(42)38(23)14-24(39)34-12-18-7-6-17(25(31)32)11-22(18)26(33)40/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H2,33,40)(H,34,39)(H,35,36)(H,37,41)/t16-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50078667
PNG
(3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol | C...)
Show SMILES SC1CCCC(C1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C18H20O3S2/c19-23(20,18-8-4-7-16(22)13-18)17-11-9-15(10-12-17)21-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,18,22H,4,7-8,13H2
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n/an/a 8n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-8 (hMMP-8)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167833
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-(1-{[({4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)Nc1ccncc1)C(N)=N
Show InChI InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167836
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-(1-{[({4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCC(F)(F)F)C(N)=N
Show InChI InChI=1S/C31H38F3N9O4/c1-5-17(4)42-28(45)21-8-20(9-22(35)10-21)24-13-39-27(41-16(2)3)30(47)43(24)14-25(44)38-12-19-7-6-18(26(36)37)11-23(19)29(46)40-15-31(32,33)34/h6-11,13,16-17H,5,12,14-15,35H2,1-4H3,(H3,36,37)(H,38,44)(H,39,41)(H,40,46)(H,42,45)/t17-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Cyclin-A2 [177-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM35168
PNG
(indazole-benzimidazole, 4)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(nc12)-c1n[nH]c2cc(ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C25H24N6O/c1-30-11-13-31(14-12-30)22-4-2-3-20-24(22)27-25(26-20)23-19-10-7-17(15-21(19)28-29-23)16-5-8-18(32)9-6-16/h2-10,15,32H,11-14H2,1H3,(H,26,27)(H,28,29)
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n/an/a 13.3n/an/an/an/an/a25



Pfizer



Assay Description
Active cyclin dependent kinase 2 (CDK2) activity was determined by measuring the phosphorylation of Histone type 3 (Sigma H5505), in the presence of ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Coagulation factor VII


(Homo sapiens (Human))		BDBM14593
PNG
(3-amino-5-[1-({[(4-carbamimidoylphenyl)methyl]carb...)
Show SMILES CC(C)Nc1nc(Cl)c(-c2cc(N)cc(c2)C(O)=O)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H26ClN7O4/c1-12(2)30-22-23(34)32(11-18(33)29-10-13-3-5-14(6-4-13)21(27)28)19(20(25)31-22)15-7-16(24(35)36)9-17(26)8-15/h3-9,12H,10-11,26H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)(H,35,36)
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n/an/a 16n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167835
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-[1-({[(4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCCN1CCOCC1)C(N)=N
Show InChI InChI=1S/C35H48N10O5/c1-5-22(4)43-33(47)26-14-25(15-27(36)16-26)29-19-41-32(42-21(2)3)35(49)45(29)20-30(46)40-18-24-7-6-23(31(37)38)17-28(24)34(48)39-8-9-44-10-12-50-13-11-44/h6-7,14-17,19,21-22H,5,8-13,18,20,36H2,1-4H3,(H3,37,38)(H,39,48)(H,40,46)(H,41,42)(H,43,47)/t22-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14535
PNG
(2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(propan-2-yl...)
Show SMILES CC(C)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C23H26ClN7O2/c1-13(2)29-22-23(33)31(19(20(24)30-22)16-4-3-5-17(25)10-16)12-18(32)28-11-14-6-8-15(9-7-14)21(26)27/h3-10,13H,11-12,25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14543
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31)
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n/an/a 20n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167831
PNG
(CHEMBL189166 | {2-[(2-{6-[3-Amino-5-((R)-sec-butyl...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCC(O)=O)C(N)=N
Show InChI InChI=1S/C31H39N9O6/c1-5-17(4)39-29(44)21-8-20(9-22(32)10-21)24-13-36-28(38-16(2)3)31(46)40(24)15-25(41)35-12-19-7-6-18(27(33)34)11-23(19)30(45)37-14-26(42)43/h6-11,13,16-17H,5,12,14-15,32H2,1-4H3,(H3,33,34)(H,35,41)(H,36,38)(H,37,45)(H,39,44)(H,42,43)/t17-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35166
PNG
(indazole-benzimidazole, 1)
Show SMILES COc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)-c1nc2c(cccc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C26H26N6O2/c1-31-10-12-32(13-11-31)22-5-3-4-20-25(22)28-26(27-20)24-19-8-6-16(14-21(19)29-30-24)18-9-7-17(33)15-23(18)34-2/h3-9,14-15,33H,10-13H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 22n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50078669
PNG
(3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol | C...)
Show SMILES COc1ccc(cc1)S(=O)(=O)C1CCCC(S)C1
Show InChI InChI=1S/C13H18O3S2/c1-16-10-5-7-12(8-6-10)18(14,15)13-4-2-3-11(17)9-13/h5-8,11,13,17H,2-4,9H2,1H3
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n/an/a 22n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-13 (hMMP-13)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50167832
PNG
(CHEMBL189597 | {2-[(2-{6-[3-Amino-5-((R)-sec-butyl...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCC(=O)OC)C(N)=N
Show InChI InChI=1S/C32H41N9O6/c1-6-18(4)40-30(44)22-9-21(10-23(33)11-22)25-14-37-29(39-17(2)3)32(46)41(25)16-26(42)36-13-20-8-7-19(28(34)35)12-24(20)31(45)38-15-27(43)47-5/h7-12,14,17-18H,6,13,15-16,33H2,1-5H3,(H3,34,35)(H,36,42)(H,37,39)(H,38,45)(H,40,44)/t18-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa

Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35181
PNG
(indazole-benzimidazole, 17)
Show SMILES COc1cc(N)ccc1-c1ccc2c(n[nH]c2c1)-c1nc2c(cccc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)
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n/an/a 23.3n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50130063
PNG
((R)-N-{(S)-1-[(S)-4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C34H39N7O5S2/c35-34(36)38-18-10-17-27(30(42)33-37-19-20-47-33)39-31(43)28(21-24-11-4-1-5-12-24)40-32(44)29(22-25-13-6-2-7-14-25)41-48(45,46)23-26-15-8-3-9-16-26/h1-9,11-16,19-20,27-29,41H,10,17-18,21-23H2,(H,39,43)(H,40,44)(H4,35,36,38)/t27-,28-,29+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor X

Bioorg Med Chem Lett 13: 2363-7 (2003)


BindingDB Entry DOI: 10.7270/Q2RX9CMS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50130063
PNG
((R)-N-{(S)-1-[(S)-4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C34H39N7O5S2/c35-34(36)38-18-10-17-27(30(42)33-37-19-20-47-33)39-31(43)28(21-24-11-4-1-5-12-24)40-32(44)29(22-25-13-6-2-7-14-25)41-48(45,46)23-26-15-8-3-9-16-26/h1-9,11-16,19-20,27-29,41H,10,17-18,21-23H2,(H,39,43)(H,40,44)(H4,35,36,38)/t27-,28-,29+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against coagulation factor X.

J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM14543
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31)
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n/an/a 32n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin

Bioorg Med Chem Lett 13: 2319-25 (2003)


BindingDB Entry DOI: 10.7270/Q2G16068
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50076593
PNG
(3-(4-Phenylsulfanyl-benzenesulfonyl)-propane-1-thi...)
Show SMILES SCCCS(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C15H16O2S3/c16-20(17,12-4-11-18)15-9-7-14(8-10-15)19-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2
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n/an/a 36n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-8 (hMMP-8)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14519
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccc(Cl)cc3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H26Cl2N6O2/c29-22-12-8-18(9-13-22)14-15-33-27-28(38)36(24(25(30)35-27)20-4-2-1-3-5-20)17-23(37)34-16-19-6-10-21(11-7-19)26(31)32/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37)
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50133093
PNG
((R)-N-{(S)-1-[(S)-4-guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C28H35N7O6S2/c29-28(30)32-13-7-12-21(24(37)27-31-14-15-42-27)33-26(39)23(17-36)34-25(38)22(16-19-8-3-1-4-9-19)35-43(40,41)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,35-36H,7,12-13,16-18H2,(H,33,39)(H,34,38)(H4,29,30,32)/t21-,22+,23-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin (IIa).

J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14563
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-et...)
Show SMILES CCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H27ClN6O2/c1-2-19-21(25)30-23(28-13-12-16-6-4-3-5-7-16)24(33)31(19)15-20(32)29-14-17-8-10-18(11-9-17)22(26)27/h3-11H,2,12-15H2,1H3,(H3,26,27)(H,28,30)(H,29,32)
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50129981
PNG
(2-(5-Chloro-2-oxo-3-phenethylamino-6-phenyl-2H-pyr...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)Cn1c(c(Cl)nc(NCCc2ccccc2)c1=O)-c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H31ClN8O3S/c30-25-23(20-10-5-2-6-11-20)38(28(41)26(37-25)33-15-13-19-8-3-1-4-9-19)18-22(39)36-21(12-7-14-35-29(31)32)24(40)27-34-16-17-42-27/h1-6,8-11,16-17,21H,7,12-15,18H2,(H,33,37)(H,36,39)(H4,31,32,35)/t21-/m0/s1
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against Thrombin

Bioorg Med Chem Lett 13: 2319-25 (2003)


BindingDB Entry DOI: 10.7270/Q2G16068
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14520
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3cccc(Cl)c3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H26Cl2N6O2/c29-22-8-4-5-18(15-22)13-14-33-27-28(38)36(24(25(30)35-27)20-6-2-1-3-7-20)17-23(37)34-16-19-9-11-21(12-10-19)26(31)32/h1-12,15H,13-14,16-17H2,(H3,31,32)(H,33,35)(H,34,37)
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14528
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(ethylamino)-2-oxo...)
Show SMILES CCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C22H24ClN7O2/c1-2-27-21-22(32)30(18(19(23)29-21)15-4-3-5-16(24)10-15)12-17(31)28-11-13-6-8-14(9-7-13)20(25)26/h3-10H,2,11-12,24H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
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n/an/a 40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50130063
PNG
((R)-N-{(S)-1-[(S)-4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C34H39N7O5S2/c35-34(36)38-18-10-17-27(30(42)33-37-19-20-47-33)39-31(43)28(21-24-11-4-1-5-12-24)40-32(44)29(22-25-13-6-2-7-14-25)41-48(45,46)23-26-15-8-3-9-16-26/h1-9,11-16,19-20,27-29,41H,10,17-18,21-23H2,(H,39,43)(H,40,44)(H4,35,36,38)/t27-,28-,29+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against tissue coagulation factor VII.

J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50130063
PNG
((R)-N-{(S)-1-[(S)-4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C34H39N7O5S2/c35-34(36)38-18-10-17-27(30(42)33-37-19-20-47-33)39-31(43)28(21-24-11-4-1-5-12-24)40-32(44)29(22-25-13-6-2-7-14-25)41-48(45,46)23-26-15-8-3-9-16-26/h1-9,11-16,19-20,27-29,41H,10,17-18,21-23H2,(H,39,43)(H,40,44)(H4,35,36,38)/t27-,28-,29+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of tissue coagulation factor VII

Bioorg Med Chem Lett 13: 2363-7 (2003)


BindingDB Entry DOI: 10.7270/Q2RX9CMS
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14537
PNG
(2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(pentan-3-yl...)
Show SMILES CCC(CC)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C25H30ClN7O2/c1-3-19(4-2)31-24-25(35)33(21(22(26)32-24)17-6-5-7-18(27)12-17)14-20(34)30-13-15-8-10-16(11-9-15)23(28)29/h5-12,19H,3-4,13-14,27H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
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n/an/a 50n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50076592
PNG
(3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol | CH...)
Show SMILES COc1ccc(cc1)S(=O)(=O)CCCS
Show InChI InChI=1S/C10H14O3S2/c1-13-9-3-5-10(6-4-9)15(11,12)8-2-7-14/h3-6,14H,2,7-8H2,1H3
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n/an/a 50n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-13 (hMMP-13)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50078668
PNG
(3-(4-Phenylsulfanyl-benzenesulfonyl)-cyclohexaneth...)
Show SMILES SC1CCCC(C1)S(=O)(=O)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C18H20O2S3/c19-23(20,18-8-4-5-14(21)13-18)17-11-9-16(10-12-17)22-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,21H,4-5,8,13H2
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n/an/a 50n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant matrix metalloproteinase-8 (hMMP-8)

Bioorg Med Chem Lett 9: 1757-60 (1999)


BindingDB Entry DOI: 10.7270/Q2ZK5FVN
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35176
PNG
(indazole-benzimidazole, 12)
Show SMILES COc1cc(ccc1N)-c1ccc2c(n[nH]c2c1)-c1nc2c(cccc2[nH]1)N1CCN(C)CC1
Show InChI InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-18-8-6-16(14-21(18)30-31-24)17-7-9-19(27)23(15-17)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)
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n/an/a 51.3n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14497
PNG
(2-Pyridone 14b | N-[(4-carbamimidoylphenyl)methyl]...)
Show SMILES CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-14(2)30-20-7-8-21(17-9-18(25)11-19(26)10-17)31(24(20)33)13-22(32)29-12-15-3-5-16(6-4-15)23(27)28/h3-11,14,30H,12-13,25-26H2,1-2H3,(H3,27,28)(H,29,32)
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n/an/a 52n/an/an/an/a8.022



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4696-701 (2003)


Article DOI: 10.1021/jm0301686
BindingDB Entry DOI: 10.7270/Q2KK992S
More data for this
Ligand-Target Pair
Protein kinase C zeta type


(Homo sapiens (Human))		BDBM35175
PNG
(indazole-benzimidazole, 11)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(nc12)-c1n[nH]c2cc(ccc12)-c1ccc(N)c(F)c1
Show InChI InChI=1S/C25H24FN7/c1-32-9-11-33(12-10-32)22-4-2-3-20-24(22)29-25(28-20)23-17-7-5-16(14-21(17)30-31-23)15-6-8-19(27)18(26)13-15/h2-8,13-14H,9-12,27H2,1H3,(H,28,29)(H,30,31)
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n/an/a 55.5n/an/an/an/a7.523



Pfizer



Assay Description
Protein kinase C (PKC), zeta activity was measured by following the phosphorylation of a biotinylated peptide substrate in the presence of ATP using ...

Bioorg Med Chem Lett 19: 908-11 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.105
BindingDB Entry DOI: 10.7270/Q2G73C1H
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14562
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-me...)
Show SMILES Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H25ClN6O2/c1-15-20(24)29-22(27-12-11-16-5-3-2-4-6-16)23(32)30(15)14-19(31)28-13-17-7-9-18(10-8-17)21(25)26/h2-10H,11-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
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n/an/a 60n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14526
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(methylamino)-2-ox...)
Show SMILES CNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C21H22ClN7O2/c1-26-20-21(31)29(17(18(22)28-20)14-3-2-4-15(23)9-14)11-16(30)27-10-12-5-7-13(8-6-12)19(24)25/h2-9H,10-11,23H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
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n/an/a 60n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM14593
PNG
(3-amino-5-[1-({[(4-carbamimidoylphenyl)methyl]carb...)
Show SMILES CC(C)Nc1nc(Cl)c(-c2cc(N)cc(c2)C(O)=O)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H26ClN7O4/c1-12(2)30-22-23(34)32(11-18(33)29-10-13-3-5-14(6-4-13)21(27)28)19(20(25)31-22)15-7-16(24(35)36)9-17(26)8-15/h3-9,12H,10-11,26H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)(H,35,36)
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n/an/a 64n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin

Bioorg Med Chem Lett 13: 2319-25 (2003)


BindingDB Entry DOI: 10.7270/Q2G16068
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14583
PNG
(2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-[(2-phenylet...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccccc3)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C28H28ClN7O2/c29-25-24(21-7-4-8-22(30)15-21)36(17-23(37)34-16-19-9-11-20(12-10-19)26(31)32)28(38)27(35-25)33-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17,30H2,(H3,31,32)(H,33,35)(H,34,37)
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n/an/a 70n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14552
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-[(3-hydroxypropyl)...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCCO)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C23H26ClN7O3/c24-20-19(16-3-1-4-17(25)11-16)31(23(34)22(30-20)28-9-2-10-32)13-18(33)29-12-14-5-7-15(8-6-14)21(26)27/h1,3-8,11,32H,2,9-10,12-13,25H2,(H3,26,27)(H,28,30)(H,29,33)
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n/an/a 90n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...

J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50130060
PNG
((R)-N-{(S)-2-(2-fluoro-phenyl)-1-[(S)-4-guanidino-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C34H38FN7O5S2/c35-26-15-8-7-14-25(26)21-28(31(44)40-27(16-9-17-39-34(36)37)30(43)33-38-18-19-48-33)41-32(45)29(20-23-10-3-1-4-11-23)42-49(46,47)22-24-12-5-2-6-13-24/h1-8,10-15,18-19,27-29,42H,9,16-17,20-22H2,(H,40,44)(H,41,45)(H4,36,37,39)/t27-,28-,29+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against tissue coagulation factor VII.

J Med Chem 46: 4043-9 (2003)


Article DOI: 10.1021/jm030130t
BindingDB Entry DOI: 10.7270/Q2BC4092
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50130060
PNG
((R)-N-{(S)-2-(2-fluoro-phenyl)-1-[(S)-4-guanidino-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C34H38FN7O5S2/c35-26-15-8-7-14-25(26)21-28(31(44)40-27(16-9-17-39-34(36)37)30(43)33-38-18-19-48-33)41-32(45)29(20-23-10-3-1-4-11-23)42-49(46,47)22-24-12-5-2-6-13-24/h1-8,10-15,18-19,27-29,42H,9,16-17,20-22H2,(H,40,44)(H,41,45)(H4,36,37,39)/t27-,28-,29+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of tissue coagulation factor VII

Bioorg Med Chem Lett 13: 2363-7 (2003)


BindingDB Entry DOI: 10.7270/Q2RX9CMS
More data for this
Ligand-Target Pair
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